Cryptochlorogenic acid methyl ester
| Internal ID | 9cad1d30-bcbe-43b4-bba9-47e1a151f583 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | methyl (3S,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1(C[C@@H](C([C@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| InChI | InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m0/s1 |
| InChI Key | SMFKCIHIAHWGGL-CYZODKBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.10 |
| methyl (3S,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.20% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.02% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.68% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.18% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.04% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.01% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.06% | 91.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.77% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Lonicera bournei |
| Viburnum dilatatum |
| PubChem | 101128679 |
| LOTUS | LTS0069222 |
| wikiData | Q105255878 |